21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C38H22N2OS — CID 176627698

About 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627698) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627698
• Molecular Formula: C38H22N2OS
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.15
• IUPAC Name: 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1cc(-c2ccc3oc4ccccc4c3c2)cc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccccc2S5)c1
• InChI: InChI=1S/C38H22N2OS/c1-3-14-30-27(12-1)36-28-13-8-18-35-37(28)40(31-15-4-6-17-34(31)42-35)38(36)39(30)25-10-7-9-23(21-25)24-19-20-33-29(22-24)26-11-2-5-16-32(26)41-33/h1-22H
• InChIKey: KPMYIDUMUZZHNN-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 23.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627698) is 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1cc(-c2ccc3oc4ccccc4c3c2)cc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccccc2S5)c1.

What is the InChIKey of 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is KPMYIDUMUZZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-3-14-30-27(12-1)36-28-13-8-18-35-37(28)40(31-15-4-6-17-34(31)42-35)38(36)39(30)25-10-7-9-23(21-25)24-19-20-33-29(22-24)26-11-2-5-16-32(26)41-33/h1-22H.

What are the key properties of 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 554.67 g/mol, XLogP of 10.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).